Science Score: 13.0%
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Deep Tensor Neural Network
Basic Info
- Host: GitHub
- Owner: Anselmoo
- License: mit
- Default Branch: master
- Size: 20.5 KB
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Fork of atomistic-machine-learning/dtnn
Created over 6 years ago
· Last pushed almost 6 years ago
https://github.com/Anselmoo/dtnn/blob/master/
# Deep Tensor Neural Networks
The deep tensor neural network (DTNN) enables spatially and chemically resolved
insights into quantum-mechanical observables of molecular systems.
Requirements:
- python 3.4
- ASE
- numpy
- tensorflow (>=1.0)
See the `examples` folder for scripts for training and evaluation of a DTNN
model for predicting the total energy (U0) for the GDB-9 data set.
The data set will be downloaded and converted automatically.
Basic usage:
python train_dtnn_gdb9.py -h
If you use deep tensor neural networks in your research, please cite:
*K.T. Schtt. F. Arbabzadah. S. Chmiela, K.-R. Mller, A. Tkatchenko.
Quantum-chemical insights from deep tensor neural networks.*
Nature Communications **8**. 13890 (2017)
doi: [10.1038/ncomms13890](http://dx.doi.org/10.1038/ncomms13890)
Owner
- Name: Anselm Hahn
- Login: Anselmoo
- Kind: user
- Location: Switzerland
- Repositories: 100
- Profile: https://github.com/Anselmoo